Design of Efficient Ambipolar Host Materials for Organic Blue Electrophosphorescence: Theoretical Characterization of Hosts Based on Carbazole Derivatives.
Density functional theory calculations were carried out to investigate the electronic structures of representative ambipolar hosts for blue electroluminescence, based on two carbazole end groups and meta-terphenyl (mTP)-like bridges. The bridge molecular segments include mTP, 2,6-bisphenylpyridine,...
| Published in: | Journal of the American Chemical Society Vol. 133; no. 44; pp. 17895 - 17901 |
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| Main Authors: | , , |
| Format: | Article |
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American Chemical Society
11/9/2011
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| Subjects: | |
| Online Access: | View this record in EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=hlh&AN=67435427&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 67435427 longDbName: Humanities International Complete uiTag: AN controlInfo: bkinfo: jinfo: jid: 00027863 ACS jtl: Journal of the American Chemical Society issn: 00027863 maglogo: N pubinfo: dt: 11/9/2011 vid: 133 iid: 44 pid: 997 pub: American Chemical Society artinfo: ui: 67435427 10.1021/ja207554h ppf: 17895 ppct: 6 formats: tig: atl: Design of Efficient Ambipolar Host Materials for Organic Blue Electrophosphorescence: Theoretical Characterization of Hosts Based on Carbazole Derivatives. aug: au: Dongwook Kim Coropceanu, Veaceslav Brédas, Jean-Luc affil: School of Chemistry and Biochemistry, and Center for Organic Photonics and Electronics, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, United States Department of Chemistry, Kyonggi University, San 94-6 Iui-Dong, Yeongtong-Gu, Suwon 443-760, Korea su: Carbazole Organic compounds Electronic structure Density functionals Ionization (Atomic physics) sug: subj: Carbazole Organic compounds Electronic structure Density functionals Ionization (Atomic physics) ab: Density functional theory calculations were carried out to investigate the electronic structures of representative ambipolar hosts for blue electroluminescence, based on two carbazole end groups and meta-terphenyl (mTP)-like bridges. The bridge molecular segments include mTP, 2,6-bisphenylpyridine, 3,5-bisphenylpyridine, and 2,6-bisphenylpyrimidine. While the ionization potentials and electron affinities of these molecules are mainly determined by their hole- and electron-transport subunits, respectively, each subunit impacts the electronic properties of the other upon their binding, mainly in an inductive way. Importantly, the lowest triplet state of the hosts is determined to be confined into the mTP-like bridges since these are the subunits with lowest individual triplet energy. Extension of the phenyl-based p-conjugated system via meta linkages is found to be effective in modulating the electron affinity value while maintaining a high triplet energy. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2011 holdings: @attributes: islocal: N |
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